NPASS drugs

Drug Information

Drug ID:	NPD1893
Drug Name:	Evt-101
Molecular Formula:	C16H13F3N4
Canonical SMILES:	FC(c1cc(ccc1F)c1cnnc(c1)Cn1ccnc1C)F
Standard InCHI:	InChI=1S/C16H13F3N4/c1-10-20-4-5-23(10)9-13-6-12(8-21-22-13)11-2-3-15(17)14(7-11)16(18)19/h2-8,16H,9H2,1H3
Standard InCHIKey:	BOVUHBFXPNLTKF-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1893

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	1017
0.1-0.2	10938
0.2-0.3	13199
0.3-0.4	2819
0.4-0.5	1621
0.5-0.6	1032
0.6-0.7	242
0.7-0.8	21
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
Intermediate Similarity	0.8314	NPC317054
Intermediate Similarity	0.7443	NPC470203
Intermediate Similarity	0.7386	NPC470204
Intermediate Similarity	0.7371	NPC469308
Intermediate Similarity	0.7308	NPC471579
Intermediate Similarity	0.7191	NPC122141
Intermediate Similarity	0.7168	NPC201380
Intermediate Similarity	0.7168	NPC470111
Intermediate Similarity	0.7168	NPC179787
Intermediate Similarity	0.7159	NPC476219
Intermediate Similarity	0.7159	NPC476297
Intermediate Similarity	0.7151	NPC225018
Intermediate Similarity	0.7126	NPC321911
Intermediate Similarity	0.711	NPC63545
Intermediate Similarity	0.7086	NPC40070
Intermediate Similarity	0.7069	NPC469811
Intermediate Similarity	0.7069	NPC114209
Intermediate Similarity	0.7056	NPC478185
Intermediate Similarity	0.7045	NPC470233
Intermediate Similarity	0.7039	NPC477591
Intermediate Similarity	0.7017	NPC478182
Intermediate Similarity	0.7006	NPC325903
Remote Similarity	0.6944	NPC293487
Remote Similarity	0.6944	NPC300238
Remote Similarity	0.6931	NPC307191
Remote Similarity	0.6927	NPC471603
Remote Similarity	0.6889	NPC236711
Remote Similarity	0.6859	NPC108011
Remote Similarity	0.6848	NPC478183
Remote Similarity	0.6842	NPC251722
Remote Similarity	0.6842	NPC150259
Remote Similarity	0.6842	NPC314102
Remote Similarity	0.6831	NPC478184
Remote Similarity	0.6778	NPC120070
Remote Similarity	0.6774	NPC91895
Remote Similarity	0.676	NPC469975
Remote Similarity	0.6757	NPC56233
Remote Similarity	0.6739	NPC317105
Remote Similarity	0.6732	NPC116555
Remote Similarity	0.6723	NPC143872
Remote Similarity	0.672	NPC280852
Remote Similarity	0.6684	NPC32534
Remote Similarity	0.6667	NPC204141
Remote Similarity	0.6667	NPC91958
Remote Similarity	0.6649	NPC82331
Remote Similarity	0.6648	NPC20144
Remote Similarity	0.6648	NPC282531
Remote Similarity	0.6646	NPC48564
Remote Similarity	0.6646	NPC265605
Remote Similarity	0.6646	NPC182570
Remote Similarity	0.6633	NPC472289
Remote Similarity	0.663	NPC44773
Remote Similarity	0.663	NPC215584
Remote Similarity	0.6629	NPC115611
Remote Similarity	0.6615	NPC16659
Remote Similarity	0.6613	NPC274229
Remote Similarity	0.6609	NPC169433
Remote Similarity	0.659	NPC216159
Remote Similarity	0.6578	NPC49217
Remote Similarity	0.6571	NPC316811
Remote Similarity	0.6571	NPC73767
Remote Similarity	0.6571	NPC315348
Remote Similarity	0.6571	NPC32002
Remote Similarity	0.6571	NPC110126
Remote Similarity	0.6566	NPC46358
Remote Similarity	0.6562	NPC12649
Remote Similarity	0.6562	NPC265710
Remote Similarity	0.6557	NPC267811
Remote Similarity	0.6552	NPC84911
Remote Similarity	0.655	NPC101165
Remote Similarity	0.6545	NPC474958
Remote Similarity	0.6536	NPC288838
Remote Similarity	0.6534	NPC469784
Remote Similarity	0.6534	NPC469761
Remote Similarity	0.6534	NPC469767
Remote Similarity	0.6534	NPC469779
Remote Similarity	0.6534	NPC469780
Remote Similarity	0.6534	NPC469768
Remote Similarity	0.6534	NPC469783
Remote Similarity	0.6532	NPC198988
Remote Similarity	0.6527	NPC476322
Remote Similarity	0.6524	NPC2165
Remote Similarity	0.6524	NPC195507
Remote Similarity	0.6522	NPC129721
Remote Similarity	0.6519	NPC53947
Remote Similarity	0.651	NPC240088
Remote Similarity	0.651	NPC473380
Remote Similarity	0.6508	NPC97343
Remote Similarity	0.6503	NPC240136
Remote Similarity	0.6503	NPC297486
Remote Similarity	0.6503	NPC471402
Remote Similarity	0.6497	NPC469766
Remote Similarity	0.6494	NPC29886
Remote Similarity	0.6494	NPC261195
Remote Similarity	0.6494	NPC96102
Remote Similarity	0.6491	NPC69914
Remote Similarity	0.6486	NPC56765
Remote Similarity	0.648	NPC86288
Remote Similarity	0.6477	NPC104483
Remote Similarity	0.6471	NPC90723
Remote Similarity	0.6463	NPC143603
Remote Similarity	0.6457	NPC105127
Remote Similarity	0.6444	NPC478186
Remote Similarity	0.6443	NPC24864
Remote Similarity	0.6433	NPC476131
Remote Similarity	0.64	NPC325252
Remote Similarity	0.6395	NPC282398
Remote Similarity	0.6378	NPC471609
Remote Similarity	0.6378	NPC51054
Remote Similarity	0.6369	NPC190296
Remote Similarity	0.6358	NPC256893
Remote Similarity	0.635	NPC231536
Remote Similarity	0.6348	NPC279081
Remote Similarity	0.6341	NPC476566
Remote Similarity	0.6338	NPC282247
Remote Similarity	0.6331	NPC27740
Remote Similarity	0.6327	NPC191415
Remote Similarity	0.6321	NPC297034
Remote Similarity	0.6321	NPC54981
Remote Similarity	0.631	NPC206819
Remote Similarity	0.631	NPC318065
Remote Similarity	0.631	NPC329825
Remote Similarity	0.6298	NPC285731
Remote Similarity	0.6298	NPC314372
Remote Similarity	0.6292	NPC88097
Remote Similarity	0.6272	NPC290094
Remote Similarity	0.6271	NPC125746
Remote Similarity	0.627	NPC138842
Remote Similarity	0.6264	NPC471322
Remote Similarity	0.6264	NPC82295
Remote Similarity	0.6263	NPC284678
Remote Similarity	0.6263	NPC280864
Remote Similarity	0.6263	NPC17751
Remote Similarity	0.6257	NPC286427
Remote Similarity	0.6257	NPC230002
Remote Similarity	0.6257	NPC284635
Remote Similarity	0.6257	NPC216643
Remote Similarity	0.6257	NPC316910
Remote Similarity	0.6257	NPC476521
Remote Similarity	0.6257	NPC59084
Remote Similarity	0.6257	NPC2949
Remote Similarity	0.6257	NPC75999
Remote Similarity	0.625	NPC296437
Remote Similarity	0.625	NPC105818
Remote Similarity	0.625	NPC24678
Remote Similarity	0.6244	NPC242923
Remote Similarity	0.6243	NPC253687
Remote Similarity	0.6236	NPC476433
Remote Similarity	0.6236	NPC476528
Remote Similarity	0.6235	NPC122718
Remote Similarity	0.6235	NPC52764
Remote Similarity	0.6231	NPC476341
Remote Similarity	0.623	NPC471957
Remote Similarity	0.6223	NPC135141
Remote Similarity	0.6223	NPC41257
Remote Similarity	0.6223	NPC92796
Remote Similarity	0.6222	NPC63157
Remote Similarity	0.6222	NPC473868
Remote Similarity	0.6215	NPC470266
Remote Similarity	0.6212	NPC102755
Remote Similarity	0.6212	NPC48938
Remote Similarity	0.6211	NPC247987
Remote Similarity	0.6209	NPC159856
Remote Similarity	0.6209	NPC470440
Remote Similarity	0.6205	NPC470323
Remote Similarity	0.6201	NPC474986
Remote Similarity	0.6201	NPC476522
Remote Similarity	0.6201	NPC476013
Remote Similarity	0.6199	NPC146373
Remote Similarity	0.6199	NPC245244
Remote Similarity	0.6199	NPC166424
Remote Similarity	0.619	NPC229173
Remote Similarity	0.619	NPC215519
Remote Similarity	0.6183	NPC259644
Remote Similarity	0.6183	NPC200214
Remote Similarity	0.6183	NPC73952
Remote Similarity	0.6183	NPC469786
Remote Similarity	0.6183	NPC469765
Remote Similarity	0.6183	NPC469760
Remote Similarity	0.6183	NPC25008
Remote Similarity	0.6183	NPC469763
Remote Similarity	0.6179	NPC71238
Remote Similarity	0.6178	NPC267078
Remote Similarity	0.6178	NPC935
Remote Similarity	0.6176	NPC198673
Remote Similarity	0.6174	NPC39092
Remote Similarity	0.6173	NPC27802
Remote Similarity	0.6171	NPC475450
Remote Similarity	0.6163	NPC202957
Remote Similarity	0.6163	NPC169625
Remote Similarity	0.6161	NPC69843
Remote Similarity	0.6154	NPC130570
Remote Similarity	0.6154	NPC469938
Remote Similarity	0.615	NPC474357
Remote Similarity	0.615	NPC212376
Remote Similarity	0.615	NPC75540
Remote Similarity	0.615	NPC80597
Remote Similarity	0.615	NPC70922
Remote Similarity	0.615	NPC211572
Remote Similarity	0.615	NPC34844

Drug Structure

NPD1893 OpenBabel08211701392D 23 25 0 0 0 0 0 0 0 0999 V2000 -2.6261 2.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 4.0388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 3 2 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 20 1 0 0 0 0 5 23 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 21 2 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 10 20 2 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 13 22 2 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	318.11
ALogP	1.1596
MLogP	2.45
XLogP	3.981
HDA	4
HBD	0
Rotatable Bonds	8
TPSA	43.6
RO5 Violation	0